X-ray Structure and Thermal Motion of Barium N-Dithioearboxylatoglyeinate Trihydrate

Abstract

Ba2+.C3H3NO2S2-.3H2 O, Mr=340.6 , triclinic, P1, a = 7.906 (1), b = 7.905 (1), c = 8.000 (1) A, ct= 96.34 (1), fl= 100.08 (1), 7= 93.54 (1)% V= 487.6 (1)A 3, Z- 2, Din= 2.31 (1), D x = 2.320 Mg m -3, 2(Mo Kct) = 0.7107/k, # = 4.47mm -1, F(000)=324, room temperature, final R = 0.044 (wR = 0.050) for 3235 observed reflexions. The anionic group is not planar and the S--C [1.717 (6) A] and C(sp2)-N [1.322 (8) A] bonds show a high double-bond character. The structure consists of infinite layers of organic anions along [100] with barium ions connected on both sides of these layers, where an extended two-dimensional hydrogen-bonding system, involving the water molecules, holds together the adjacent anions. Thermal-motion analysis reveals a good fit to a simple rigid-body model for the anion and no significant internal modes should exist.